element(s): ['C', 'Si'] AFLOW prototype label: AB_hR14_160_7a_7a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12', 'x13', 'x14'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0946842', '17.168344', '0.9642104', '0.58332227', '0.20240098', '0.82131012', '0.10711776', '0.39282761', '0.67860791', '6.4307886e-06', '0.6190462', '0.23813104', '0.85712052', '0.14281281', '0.42855833', '0.71431631'] model name: Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.9642104 ] [0. 0. 0.58332227] [0. 0. 0.20240098] [0. 0. 0.82131012] [0. 0. 0.10711776] [0. 0. 0.39282761] [0. 0. 0.67860791] [0. 0. 0. ] [0. 0. 0.6190462 ] [0. 0. 0.23813104] [0. 0. 0.85712052] [0. 0. 0.14281281] [0. 0. 0.42855833] [0. 0. 0.71431631]] spacegroup = 160 cell = [[3.0947, 0, 0], [-1.54735, 2.6800888170917, 0], [0, 0, 53.1306]] ========================================= Step Time Energy fmax BFGS: 0 16:00:07 -96.842675 21.4111 BFGS: 1 16:00:07 -100.054300 21.3056 BFGS: 2 16:00:07 -103.064670 20.6949 BFGS: 3 16:00:07 -106.123333 20.3374 BFGS: 4 16:00:07 -109.117547 19.9364 BFGS: 5 16:00:07 -112.043812 19.5675 BFGS: 6 16:00:07 -114.917671 19.1783 BFGS: 7 16:00:07 -117.726781 18.8259 BFGS: 8 16:00:07 -120.479774 18.4528 BFGS: 9 16:00:07 -123.169633 18.1222 BFGS: 10 16:00:08 -125.813231 17.8006 BFGS: 11 16:00:08 -128.395889 17.4815 BFGS: 12 16:00:08 -130.923305 17.1690 BFGS: 13 16:00:08 -133.400037 16.8678 BFGS: 14 16:00:08 -135.824249 16.5626 BFGS: 15 16:00:08 -138.196109 16.2683 BFGS: 16 16:00:08 -140.517720 15.9748 BFGS: 17 16:00:08 -142.792207 15.6880 BFGS: 18 16:00:08 -145.015833 15.4040 BFGS: 19 16:00:08 -147.191551 15.1268 BFGS: 20 16:00:08 -149.318331 14.8499 BFGS: 21 16:00:08 -151.400508 14.5840 BFGS: 22 16:00:08 -153.436316 14.3145 BFGS: 23 16:00:08 -155.429276 14.0541 BFGS: 24 16:00:08 -157.379918 13.7964 BFGS: 25 16:00:08 -159.290939 13.5365 BFGS: 26 16:00:08 -161.165348 13.2896 BFGS: 27 16:00:08 -163.000806 13.0303 BFGS: 28 16:00:08 -164.801838 12.7905 BFGS: 29 16:00:08 -166.565060 12.5411 BFGS: 30 16:00:08 -168.293220 12.3023 BFGS: 31 16:00:08 -169.985584 12.0627 BFGS: 32 16:00:08 -171.643311 11.8280 BFGS: 33 16:00:08 -173.266592 11.5954 BFGS: 34 16:00:08 -174.856057 11.3662 BFGS: 35 16:00:08 -176.412125 11.1397 BFGS: 36 16:00:08 -177.935300 10.9163 BFGS: 37 16:00:08 -179.426042 10.6957 BFGS: 38 16:00:08 -180.884823 10.4780 BFGS: 39 16:00:08 -182.312100 10.2632 BFGS: 40 16:00:08 -183.708328 10.0511 BFGS: 41 16:00:08 -185.074857 9.8537 BFGS: 42 16:00:08 -186.421378 9.6729 BFGS: 43 16:00:08 -187.767202 9.6483 BFGS: 44 16:00:08 -189.113109 9.6453 BFGS: 45 16:00:09 -190.419946 9.6243 BFGS: 46 16:00:09 -191.718140 9.6092 BFGS: 47 16:00:09 -193.016102 9.5943 BFGS: 48 16:00:09 -194.315527 9.5931 BFGS: 49 16:00:09 -195.647470 9.6135 BFGS: 50 16:00:09 -197.036579 9.6536 BFGS: 51 16:00:09 -198.517412 9.7141 BFGS: 52 16:00:09 -200.027519 9.7610 BFGS: 53 16:00:09 -201.628145 9.8170 BFGS: 54 16:00:09 -203.230434 9.8576 BFGS: 55 16:00:09 -204.971108 9.9147 BFGS: 56 16:00:09 -206.762665 9.9668 BFGS: 57 16:00:09 -208.566882 9.9900 BFGS: 58 16:00:09 -210.353663 10.0130 BFGS: 59 16:00:09 -211.790676 10.0002 BFGS: 60 16:00:09 -213.177252 9.9801 BFGS: 61 16:00:09 -214.560398 9.9574 BFGS: 62 16:00:09 -215.945210 9.9339 BFGS: 63 16:00:09 -217.340780 9.9153 BFGS: 64 16:00:09 -218.737835 9.9023 BFGS: 65 16:00:09 -220.117860 9.8919 BFGS: 66 16:00:09 -221.461176 9.8809 BFGS: 67 16:00:09 -222.755202 9.8675 BFGS: 68 16:00:09 -223.996121 9.8518 BFGS: 69 16:00:09 -225.179729 9.8352 BFGS: 70 16:00:09 -226.296237 9.8177 BFGS: 71 16:00:10 -227.337575 9.7984 BFGS: 72 16:00:10 -228.309593 9.7763 BFGS: 73 16:00:10 -229.230693 9.7513 BFGS: 74 16:00:10 -230.119852 9.7233 BFGS: 75 16:00:10 -230.991538 9.6920 BFGS: 76 16:00:10 -231.856220 9.6571 BFGS: 77 16:00:10 -232.721576 9.6190 BFGS: 78 16:00:10 -233.593279 9.5780 BFGS: 79 16:00:10 -234.475565 9.5350 BFGS: 80 16:00:10 -235.371199 9.4908 BFGS: 81 16:00:10 -236.280602 9.4461 BFGS: 82 16:00:10 -237.200890 9.4007 BFGS: 83 16:00:10 -238.126385 9.3535 BFGS: 84 16:00:10 -239.050982 9.3029 BFGS: 85 16:00:10 -239.970412 9.2473 BFGS: 86 16:00:10 -240.882674 9.1858 BFGS: 87 16:00:10 -241.787111 9.1175 BFGS: 88 16:00:10 -242.683418 9.0420 BFGS: 89 16:00:10 -243.571304 8.9588 BFGS: 90 16:00:10 -244.450832 8.8675 BFGS: 91 16:00:10 -245.322996 8.7674 BFGS: 92 16:00:10 -246.189979 8.6582 BFGS: 93 16:00:10 -247.054889 8.5394 BFGS: 94 16:00:10 -247.921208 8.4107 BFGS: 95 16:00:10 -248.792403 8.2715 BFGS: 96 16:00:10 -249.671823 8.1233 BFGS: 97 16:00:10 -250.559720 7.9644 BFGS: 98 16:00:10 -251.457413 7.7938 BFGS: 99 16:00:10 -252.367952 7.6118 BFGS: 100 16:00:11 -253.293292 7.4184 BFGS: 101 16:00:11 -254.235554 7.2263 BFGS: 102 16:00:11 -255.213751 7.0165 BFGS: 103 16:00:11 -256.188342 6.7887 BFGS: 104 16:00:11 -257.178457 6.5430 BFGS: 105 16:00:11 -258.218488 6.2794 BFGS: 106 16:00:11 -259.316387 6.0090 BFGS: 107 16:00:11 -260.348346 5.7587 BFGS: 108 16:00:11 -261.376860 5.4828 BFGS: 109 16:00:11 -262.413942 5.1749 BFGS: 110 16:00:11 -263.463679 4.8149 BFGS: 111 16:00:11 -264.409484 4.3939 BFGS: 112 16:00:11 -265.228651 3.9790 BFGS: 113 16:00:11 -265.993828 4.5560 BFGS: 114 16:00:11 -266.685450 4.9937 BFGS: 115 16:00:11 -267.307446 5.2545 BFGS: 116 16:00:11 -267.861834 5.3793 BFGS: 117 16:00:11 -268.356624 5.3664 BFGS: 118 16:00:11 -268.799503 5.2267 BFGS: 119 16:00:11 -269.196874 4.9688 BFGS: 120 16:00:11 -269.553006 4.5848 BFGS: 121 16:00:11 -269.870357 4.0128 BFGS: 122 16:00:11 -270.149246 3.4194 BFGS: 123 16:00:11 -270.386139 2.8424 BFGS: 124 16:00:11 -270.577883 2.5941 BFGS: 125 16:00:11 -270.730020 2.6885 BFGS: 126 16:00:11 -270.814413 2.5794 BFGS: 127 16:00:11 -270.919312 2.3909 BFGS: 128 16:00:11 -271.187667 1.8206 BFGS: 129 16:00:11 -271.556010 3.3819 BFGS: 130 16:00:11 -271.788077 4.3469 BFGS: 131 16:00:11 -272.991811 6.8630 BFGS: 132 16:00:11 -274.071685 5.1837 BFGS: 133 16:00:11 -274.448482 6.6283 BFGS: 134 16:00:11 -274.869926 2.4333 BFGS: 135 16:00:11 -275.162691 2.4656 BFGS: 136 16:00:11 -275.734849 2.5966 BFGS: 137 16:00:11 -275.923370 2.8328 BFGS: 138 16:00:11 -276.118871 2.6700 BFGS: 139 16:00:11 -276.507909 2.9236 BFGS: 140 16:00:11 -276.842846 2.7271 BFGS: 141 16:00:12 -277.023729 2.5615 BFGS: 142 16:00:12 -277.102706 2.0778 BFGS: 143 16:00:12 -277.150042 1.9086 BFGS: 144 16:00:12 -277.205614 1.6906 BFGS: 145 16:00:12 -277.255865 1.5828 BFGS: 146 16:00:12 -277.305987 1.6172 BFGS: 147 16:00:12 -277.343732 1.9109 BFGS: 148 16:00:12 -277.375247 2.1370 BFGS: 149 16:00:12 -277.395002 2.1760 BFGS: 150 16:00:12 -277.404321 2.1067 BFGS: 151 16:00:12 -277.408716 2.0550 BFGS: 152 16:00:12 -277.411092 2.0445 BFGS: 153 16:00:12 -277.412475 2.0658 BFGS: 154 16:00:12 -277.413630 2.1176 BFGS: 155 16:00:12 -277.414305 2.1599 BFGS: 156 16:00:12 -277.415013 2.2026 BFGS: 157 16:00:12 -277.415668 2.2153 BFGS: 158 16:00:12 -277.416696 2.1943 BFGS: 159 16:00:12 -277.417712 2.1326 BFGS: 160 16:00:12 -277.418555 2.0573 BFGS: 161 16:00:12 -277.419148 2.0126 BFGS: 162 16:00:12 -277.419709 2.0027 BFGS: 163 16:00:12 -277.420302 2.0336 BFGS: 164 16:00:12 -277.420802 2.0978 BFGS: 165 16:00:12 -277.421100 2.1548 BFGS: 166 16:00:12 -277.421280 2.1867 BFGS: 167 16:00:12 -277.421410 2.2030 BFGS: 168 16:00:12 -277.421497 2.2059 BFGS: 169 16:00:12 -277.421549 2.2017 BFGS: 170 16:00:12 -277.421573 2.1967 BFGS: 171 16:00:12 -277.421584 2.1929 BFGS: 172 16:00:12 -277.421589 2.1911 BFGS: 173 16:00:12 -277.421590 2.1894 BFGS: 174 16:00:12 -277.421590 2.1894 BFGS: 175 16:00:13 -277.421591 2.1893 BFGS: 176 16:00:13 -277.421593 2.1895 BFGS: 177 16:00:13 -277.421596 2.1904 BFGS: 178 16:00:13 -277.421602 2.1925 BFGS: 179 16:00:13 -277.421607 2.1951 BFGS: 180 16:00:13 -277.421609 2.1965 BFGS: 181 16:00:13 -277.421610 2.1966 BFGS: 182 16:00:13 -277.421610 2.1965 BFGS: 183 16:00:13 -277.421610 2.1963 BFGS: 184 16:00:13 -277.421610 2.1963 BFGS: 185 16:00:13 -277.421610 2.1960 BFGS: 186 16:00:13 -277.421610 2.1958 BFGS: 187 16:00:13 -277.421611 2.1952 BFGS: 188 16:00:13 -277.421614 2.1945 BFGS: 189 16:00:13 -277.421620 2.1931 BFGS: 190 16:00:13 -277.421636 2.1910 BFGS: 191 16:00:13 -277.421678 2.1874 BFGS: 192 16:00:13 -277.421788 2.1815 BFGS: 193 16:00:13 -277.422076 2.1713 BFGS: 194 16:00:13 -277.422829 2.1535 BFGS: 195 16:00:13 -277.424793 2.1211 BFGS: 196 16:00:13 -277.429881 2.0602 BFGS: 197 16:00:13 -277.442851 1.9405 BFGS: 198 16:00:13 -277.474581 1.7014 BFGS: 199 16:00:13 -277.534118 1.4199 BFGS: 200 16:00:13 -277.602691 1.3114 BFGS: 201 16:00:13 -277.677202 1.2209 BFGS: 202 16:00:13 -277.736372 1.1045 BFGS: 203 16:00:13 -277.797300 0.8216 BFGS: 204 16:00:13 -277.837859 0.5011 BFGS: 205 16:00:13 -277.858287 0.1847 BFGS: 206 16:00:13 -277.859970 0.0685 BFGS: 207 16:00:13 -277.860077 0.0199 BFGS: 208 16:00:13 -277.860102 0.0018 BFGS: 209 16:00:13 -277.860102 0.0004 BFGS: 210 16:00:13 -277.860102 0.0001 BFGS: 211 16:00:13 -277.860102 0.0000 BFGS: 212 16:00:13 -277.860102 0.0000 BFGS: 213 16:00:13 -277.860102 0.0000 BFGS: 214 16:00:13 -277.860102 0.0000 BFGS: 215 16:00:13 -277.860102 0.0000 BFGS: 216 16:00:13 -277.860102 0.0000 Minimization converged after 216 steps. Maximum force component: 4.00374723189915e-09 eV/Angstrom Maximum stress component: 5.631304155844131e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[4.05048156e-18 2.96515830e-18 9.68461408e-01] [6.66666667e-01 3.33333333e-01 3.01794742e-01] [3.33333333e-01 6.66666667e-01 6.35128075e-01] [4.71574273e-17 3.45216328e-17 5.84395389e-01] [6.66666667e-01 3.33333333e-01 9.17728722e-01] [3.33333333e-01 6.66666667e-01 2.51062056e-01] [9.02681260e-17 6.60808545e-17 1.99060365e-01] [6.66666667e-01 3.33333333e-01 5.32393699e-01] [3.33333333e-01 6.66666667e-01 8.65727032e-01] [2.02231951e-17 1.48044063e-17 8.18128694e-01] [6.66666667e-01 3.33333333e-01 1.51462028e-01] [3.33333333e-01 6.66666667e-01 4.84795361e-01] [1.01051787e-16 7.39750425e-17 1.20581842e-01] [6.66666667e-01 3.33333333e-01 4.53915175e-01] [3.33333333e-01 6.66666667e-01 7.87248508e-01] [6.87166263e-17 5.03040618e-17 4.03420801e-01] [6.66666667e-01 3.33333333e-01 7.36754134e-01] [3.33333333e-01 6.66666667e-01 7.00874675e-02] [3.63734921e-17 2.66272443e-17 6.85921511e-01] [6.66666667e-01 3.33333333e-01 1.92548448e-02] [3.33333333e-01 6.66666667e-01 3.52588178e-01] [1.13174821e-16 8.28497188e-17 6.62795861e-03] [6.66666667e-01 3.33333333e-01 3.39961292e-01] [3.33333333e-01 6.66666667e-01 6.73294625e-01] [4.31143780e-17 3.15619152e-17 6.22509818e-01] [6.66666667e-01 3.33333333e-01 9.55843152e-01] [3.33333333e-01 6.66666667e-01 2.89176485e-01] [8.62243829e-17 6.31206291e-17 2.38374130e-01] [6.66666667e-01 3.33333333e-01 5.71707463e-01] [3.33333333e-01 6.66666667e-01 9.05040796e-01] [1.61703595e-17 1.18375247e-17 8.54158381e-01] [6.66666667e-01 3.33333333e-01 1.87491714e-01] [3.33333333e-01 6.66666667e-01 5.20825048e-01] [9.70120065e-17 7.10177177e-17 1.59570025e-01] [6.66666667e-01 3.33333333e-01 4.92903358e-01] [3.33333333e-01 6.66666667e-01 8.26236692e-01] [6.46728085e-17 4.73437817e-17 4.41570820e-01] [6.66666667e-01 3.33333333e-01 7.74904154e-01] [3.33333333e-01 6.66666667e-01 1.08237487e-01] [3.23322004e-17 2.36688134e-17 7.24096904e-01] [6.66666667e-01 3.33333333e-01 5.74302376e-02] [3.33333333e-01 6.66666667e-01 3.90763571e-01]] cellpar = Cell([[3.5340480910152965, 4.011747269930282e-17, 2.3477351299887894e-15], [-1.7670240455076482, 3.0605754250151427, -2.35012917464545e-15], [4.346725915067267e-14, -2.4744891318239376e-14, 56.589456029485625]]) forces = [[ 6.13369407e-25 -3.49176820e-25 7.98537606e-10] [ 6.13369407e-25 -3.49176820e-25 7.98537606e-10] [ 6.13369407e-25 -3.49176820e-25 7.98537606e-10] [-8.47820037e-25 4.82645536e-25 -1.10375936e-09] [-8.47820037e-25 4.82645536e-25 -1.10375936e-09] [-8.47820037e-25 4.82645536e-25 -1.10375936e-09] [ 3.07533682e-24 -1.75071567e-24 4.00374723e-09] [ 3.07533682e-24 -1.75071567e-24 4.00374723e-09] [ 3.07533682e-24 -1.75071567e-24 4.00374723e-09] [-2.75894394e-24 1.57060208e-24 -3.59183302e-09] [-2.75894394e-24 1.57060208e-24 -3.59183302e-09] [-2.75894394e-24 1.57060208e-24 -3.59183302e-09] [ 3.94667112e-25 -2.24673996e-25 5.13815176e-10] [ 3.94668351e-25 -2.24673996e-25 5.13815176e-10] [ 3.94668351e-25 -2.24673996e-25 5.13815176e-10] [ 5.18785403e-25 -2.95332335e-25 6.75404769e-10] [ 5.18785403e-25 -2.95332335e-25 6.75404769e-10] [ 5.18786643e-25 -2.95332335e-25 6.75404769e-10] [ 4.79369568e-25 -2.72893854e-25 6.24084969e-10] [ 4.79369568e-25 -2.72893854e-25 6.24084969e-10] [ 4.79369568e-25 -2.72893854e-25 6.24084969e-10] [-1.21328395e-25 6.90665284e-26 -1.57959076e-10] [-1.21328395e-25 6.90665284e-26 -1.57959076e-10] [-1.21325917e-25 6.90665284e-26 -1.57959076e-10] [ 8.24287950e-25 -4.69247800e-25 1.07312970e-09] [ 8.24287950e-25 -4.69247800e-25 1.07312970e-09] [ 8.24287950e-25 -4.69247800e-25 1.07312970e-09] [-1.47571425e-24 8.40089514e-25 -1.92121307e-09] [-1.47571425e-24 8.40089514e-25 -1.92121307e-09] [-1.47571177e-24 8.40087368e-25 -1.92121307e-09] [ 1.24049869e-24 -7.06186813e-25 1.61498901e-09] [ 1.24049869e-24 -7.06186813e-25 1.61498901e-09] [ 1.24049869e-24 -7.06186813e-25 1.61498901e-09] [-6.20055484e-25 3.52985988e-25 -8.07229218e-10] [-6.20055484e-25 3.52985988e-25 -8.07229218e-10] [-6.20054245e-25 3.52984915e-25 -8.07229218e-10] [ 4.98118341e-26 -2.83537676e-26 6.48622801e-11] [ 4.98068779e-26 -2.83537676e-26 6.48622801e-11] [ 4.98118341e-26 -2.83537676e-26 6.48622801e-11] [-1.37231384e-24 7.81227560e-25 -1.78659098e-09] [-1.37231632e-24 7.81227560e-25 -1.78659098e-09] [-1.37231384e-24 7.81227560e-25 -1.78659098e-09]] stress = [ 1.44236516e-11 1.44236516e-11 5.63130416e-11 2.79496545e-26 -4.84888565e-26 -4.80356956e-26] energy per atom = -6.615716716884596 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0